tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C23H25F3N4O3S — CID 142395956

About tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 142395956) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 142395956
• Molecular Formula: C23H25F3N4O3S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.16
• IUPAC Name: tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C23H25F3N4O3S/c1-22(2,3)33-21(31)30-13-5-4-6-14(30)12-29(11-13)20-28-17-16(23(24,25)26)8-7-15(18(17)32-20)19-27-9-10-34-19/h7-10,13-14H,4-6,11-12H2,1-3H3
• InChIKey: JBRUMRSMEGMZDR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 142395956) is tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is JBRUMRSMEGMZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-22(2,3)33-21(31)30-13-5-4-6-14(30)12-29(11-13)20-28-17-16(23(24,25)26)8-7-15(18(17)32-20)19-27-9-10-34-19/h7-10,13-14H,4-6,11-12H2,1-3H3.

What are the key properties of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 142395956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).